#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:48:56 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254867 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126676.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126676
loop_
_publ_author_name
'Ohki, Yasuhiro'
'Ishihara, Kodai'
'Yaoi, Moeko'
'Tada, Mizuki'
'Sameera, W. M. C.'
'Cramer, Roger E.'
_publ_section_title
;
 A dinuclear Mo₂H₈ complex supported by bulky
 C₅H₂tBu₃ ligands.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8035
_journal_page_last               8038
_journal_paper_doi               10.1039/d0cc03274c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C37 H73 Mo2'
_chemical_formula_sum            'C37 H73 Mo2'
_chemical_formula_weight         709.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                97.004(2)
_cell_angle_beta                 91.791(2)
_cell_angle_gamma                113.348(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4411(6)
_cell_length_b                   9.8160(7)
_cell_length_c                   22.4360(14)
_cell_measurement_reflns_used    5052
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     1887.5(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62357
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.520
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.056
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             758.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0308P)²+0.2124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                7777
_reflns_number_total             8570
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0cc03274c2.cif
_cod_data_source_block           ishihara61
_cod_depositor_comments
'Adding full bibliography for 7126676--7126680.cif.'
_cod_database_code               7126676
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.085140(11) 0.870065(11) 0.693613(4) 0.01539(4) Uani 1 1 d . . .
Mo2 Mo 0.251867(11) 0.963112(11) 0.794289(4) 0.01605(4) Uani 1 1 d . . .
C1 C -0.00844(15) 0.83224(15) 0.59291(5) 0.0171(2) Uani 1 1 d . . .
C2 C -0.08233(14) 0.68959(14) 0.61325(5) 0.0173(2) Uani 1 1 d . . .
C3 C 0.04088(14) 0.64556(14) 0.63040(5) 0.0176(2) Uani 1 1 d . . .
C4 C 0.18283(15) 0.76315(14) 0.61881(6) 0.0179(2) Uani 1 1 d . . .
C5 C 0.15425(14) 0.87906(14) 0.59587(5) 0.0168(2) Uani 1 1 d . . .
C6 C -0.25974(15) 0.60621(15) 0.60379(6) 0.0213(3) Uani 1 1 d . . .
C7 C -0.29863(17) 0.51079(17) 0.54061(6) 0.0281(3) Uani 1 1 d . . .
H7A H -0.2516 0.4378 0.5392 0.034 Uiso 1 1 calc R . .
H7B H -0.2577 0.5764 0.5101 0.034 Uiso 1 1 calc R . .
H7C H -0.4112 0.4577 0.5325 0.034 Uiso 1 1 calc R . .
C8 C -0.33606(16) 0.71864(17) 0.60332(7) 0.0282(3) Uani 1 1 d . . .
H8A H -0.3119 0.7827 0.6425 0.034 Uiso 1 1 calc R . .
H8B H -0.4485 0.6638 0.5955 0.034 Uiso 1 1 calc R . .
H8C H -0.2963 0.7809 0.5716 0.034 Uiso 1 1 calc R . .
C9 C -0.33466(16) 0.50690(17) 0.65122(7) 0.0289(3) Uani 1 1 d . . .
H9A H -0.3059 0.5672 0.6913 0.035 Uiso 1 1 calc R . .
H9B H -0.2985 0.4258 0.6499 0.035 Uiso 1 1 calc R . .
H9C H -0.4475 0.4640 0.6429 0.035 Uiso 1 1 calc R . .
C10 C 0.04201(16) 0.50124(15) 0.65090(6) 0.0227(3) Uani 1 1 d . . .
C11 C -0.01665(19) 0.47392(17) 0.71322(7) 0.0305(3) Uani 1 1 d . . .
H11A H -0.0218 0.3763 0.7214 0.037 Uiso 1 1 calc R . .
H11B H -0.1200 0.4748 0.7139 0.037 Uiso 1 1 calc R . .
H11C H 0.0545 0.5532 0.7440 0.037 Uiso 1 1 calc R . .
C12 C 0.20856(18) 0.51056(17) 0.65472(7) 0.0313(3) Uani 1 1 d . . .
H12A H 0.2741 0.5976 0.6839 0.038 Uiso 1 1 calc R . .
H12B H 0.2487 0.5211 0.6150 0.038 Uiso 1 1 calc R . .
H12C H 0.2091 0.4190 0.6677 0.038 Uiso 1 1 calc R . .
C13 C -0.05146(18) 0.36381(16) 0.60361(7) 0.0293(3) Uani 1 1 d . . .
H13A H -0.1617 0.3440 0.6033 0.035 Uiso 1 1 calc R . .
H13B H -0.0358 0.2762 0.6138 0.035 Uiso 1 1 calc R . .
H13C H -0.0163 0.3838 0.5637 0.035 Uiso 1 1 calc R . .
C14 C 0.26979(15) 1.01156(15) 0.57024(6) 0.0198(2) Uani 1 1 d . . .
C15 C 0.43161(16) 1.06698(17) 0.60287(6) 0.0270(3) Uani 1 1 d . . .
H15A H 0.4672 0.9853 0.5990 0.032 Uiso 1 1 calc R . .
H15B H 0.4279 1.0998 0.6456 0.032 Uiso 1 1 calc R . .
H15C H 0.5034 1.1513 0.5849 0.032 Uiso 1 1 calc R . .
C16 C 0.21896(18) 1.14154(16) 0.57432(7) 0.0284(3) Uani 1 1 d . . .
H16A H 0.1234 1.1120 0.5482 0.034 Uiso 1 1 calc R . .
H16B H 0.3004 1.2286 0.5613 0.034 Uiso 1 1 calc R . .
H16C H 0.2005 1.1676 0.6161 0.034 Uiso 1 1 calc R . .
C17 C 0.27699(17) 0.95621(17) 0.50371(6) 0.0264(3) Uani 1 1 d . . .
H17A H 0.3071 0.8711 0.5011 0.032 Uiso 1 1 calc R . .
H17B H 0.3534 1.0376 0.4858 0.032 Uiso 1 1 calc R . .
H17C H 0.1750 0.9247 0.4819 0.032 Uiso 1 1 calc R . .
C18 C 0.43984(15) 1.01937(15) 0.87411(6) 0.0185(2) Uani 1 1 d . . .
C19 C 0.35890(14) 1.11361(14) 0.88913(5) 0.0171(2) Uani 1 1 d . . .
C20 C 0.38539(14) 1.21021(14) 0.84300(5) 0.0169(2) Uani 1 1 d . . .
C21 C 0.48220(14) 1.16946(14) 0.80271(6) 0.0179(2) Uani 1 1 d . . .
C22 C 0.51764(14) 1.05322(14) 0.82162(6) 0.0180(2) Uani 1 1 d . . .
C23 C 0.29105(15) 1.11350(15) 0.95064(6) 0.0212(3) Uani 1 1 d . . .
C24 C 0.42119(18) 1.22839(18) 0.99661(6) 0.0291(3) Uani 1 1 d . . .
H24A H 0.3850 1.2251 1.0371 0.035 Uiso 1 1 calc R . .
H24B H 0.4491 1.3293 0.9860 0.035 Uiso 1 1 calc R . .
H24C H 0.5121 1.2037 0.9959 0.035 Uiso 1 1 calc R . .
C25 C 0.24433(18) 0.95915(17) 0.97124(6) 0.0292(3) Uani 1 1 d . . .
H25A H 0.1965 0.9590 1.0094 0.035 Uiso 1 1 calc R . .
H25B H 0.3365 0.9379 0.9769 0.035 Uiso 1 1 calc R . .
H25C H 0.1702 0.8820 0.9406 0.035 Uiso 1 1 calc R . .
C26 C 0.14851(17) 1.15012(18) 0.95280(6) 0.0274(3) Uani 1 1 d . . .
H26A H 0.1760 1.2527 0.9443 0.033 Uiso 1 1 calc R . .
H26B H 0.1107 1.1415 0.9929 0.033 Uiso 1 1 calc R . .
H26C H 0.0672 1.0797 0.9225 0.033 Uiso 1 1 calc R . .
C27 C 0.34478(15) 1.34446(15) 0.83438(6) 0.0208(3) Uani 1 1 d . . .
C28 C 0.41363(17) 1.46813(15) 0.88901(6) 0.0261(3) Uani 1 1 d . . .
H28A H 0.3548 1.4367 0.9237 0.031 Uiso 1 1 calc R . .
H28B H 0.4079 1.5608 0.8795 0.031 Uiso 1 1 calc R . .
H28C H 0.5221 1.4859 0.8986 0.031 Uiso 1 1 calc R . .
C29 C 0.17086(17) 1.30416(17) 0.82348(7) 0.0274(3) Uani 1 1 d . . .
H29A H 0.1539 1.3956 0.8208 0.033 Uiso 1 1 calc R . .
H29B H 0.1176 1.2563 0.8570 0.033 Uiso 1 1 calc R . .
H29C H 0.1299 1.2349 0.7857 0.033 Uiso 1 1 calc R . .
C30 C 0.41913(18) 1.41311(16) 0.77919(6) 0.0285(3) Uani 1 1 d . . .
H30A H 0.3899 1.4959 0.7729 0.034 Uiso 1 1 calc R . .
H30B H 0.3828 1.3362 0.7434 0.034 Uiso 1 1 calc R . .
H30C H 0.5321 1.4509 0.7860 0.034 Uiso 1 1 calc R . .
C31 C 0.63567(15) 0.99626(15) 0.79755(6) 0.0220(3) Uani 1 1 d . . .
C32 C 0.78382(18) 1.0775(2) 0.83948(9) 0.0457(5) Uani 1 1 d . . .
H32A H 0.8640 1.0451 0.8251 0.055 Uiso 1 1 calc R . .
H32B H 0.7632 1.0537 0.8803 0.055 Uiso 1 1 calc R . .
H32C H 0.8193 1.1860 0.8399 0.055 Uiso 1 1 calc R . .
C33 C 0.6706(2) 1.0313(2) 0.73415(8) 0.0426(4) Uani 1 1 d . . .
H33A H 0.7123 1.1401 0.7345 0.051 Uiso 1 1 calc R . .
H33B H 0.5752 0.9833 0.7071 0.051 Uiso 1 1 calc R . .
H33C H 0.7470 0.9932 0.7199 0.051 Uiso 1 1 calc R . .
C34 C 0.5830(2) 0.82805(18) 0.79725(9) 0.0389(4) Uani 1 1 d . . .
H34A H 0.6633 0.7966 0.7822 0.047 Uiso 1 1 calc R . .
H34B H 0.4868 0.7745 0.7711 0.047 Uiso 1 1 calc R . .
H34C H 0.5651 0.8049 0.8383 0.047 Uiso 1 1 calc R . .
C35 C 0.0056(2) 0.5221(2) 0.96904(9) 0.0452(4) Uani 1 1 d . . .
H35A H 0.0702 0.6310 0.9728 0.054 Uiso 1 1 calc R . .
H35B H 0.0605 0.4694 0.9454 0.054 Uiso 1 1 calc R . .
C36 C -0.1443(2) 0.4904(2) 0.93408(9) 0.0487(5) Uani 1 1 d . . .
H36A H -0.1998 0.5429 0.9574 0.058 Uiso 1 1 calc R . .
H36B H -0.2090 0.3815 0.9297 0.058 Uiso 1 1 calc R . .
C37 C -0.1272(3) 0.5374(3) 0.87239(10) 0.0632(6) Uani 1 1 d . . .
H37A H -0.2284 0.5246 0.8544 0.076 Uiso 1 1 calc R . .
H37B H -0.0867 0.4752 0.8468 0.076 Uiso 1 1 calc R . .
H37C H -0.0553 0.6430 0.8758 0.076 Uiso 1 1 calc R . .
H1 H 0.019(2) 0.991(2) 0.6859(9) 0.044(5) Uiso 1 1 d . . .
H2 H -0.087(2) 0.830(2) 0.7115(9) 0.044(5) Uiso 1 1 d . . .
H3 H 0.126(2) 0.908(2) 0.8425(8) 0.035(5) Uiso 1 1 d . . .
H4 H 0.235(3) 0.812(2) 0.8175(10) 0.056(6) Uiso 1 1 d . . .
H5 H 0.085(2) 0.979(2) 0.7623(8) 0.037(5) Uiso 1 1 d . . .
H6 H 0.081(2) 0.792(2) 0.7606(9) 0.045(5) Uiso 1 1 d . . .
H7 H 0.235(2) 1.034(2) 0.7144(9) 0.046(6) Uiso 1 1 d . . .
H8 H 0.287(2) 0.854(2) 0.7439(8) 0.042(5) Uiso 1 1 d . . .
H9 H -0.0582(19) 0.8747(18) 0.5805(7) 0.018(4) Uiso 1 1 d . . .
H10 H 0.2789(19) 0.7644(17) 0.6267(7) 0.021(4) Uiso 1 1 d . . .
H11 H 0.444(2) 0.9554(19) 0.8951(8) 0.027(4) Uiso 1 1 d . . .
H12 H 0.522(2) 1.2142(19) 0.7704(8) 0.029(4) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Mo1 C5 35.97(5) . . ?
C4 Mo1 C1 58.37(4) . . ?
C5 Mo1 C1 35.50(4) . . ?
C4 Mo1 C3 36.13(4) . . ?
C5 Mo1 C3 60.70(4) . . ?
C1 Mo1 C3 59.01(4) . . ?
C4 Mo1 C2 59.19(4) . . ?
C5 Mo1 C2 60.07(4) . . ?
C1 Mo1 C2 35.34(4) . . ?
C3 Mo1 C2 35.60(4) . . ?
C4 Mo1 Mo2 115.18(3) . . ?
C5 Mo1 Mo2 130.72(3) . . ?
C1 Mo1 Mo2 164.71(3) . . ?
C3 Mo1 Mo2 125.43(3) . . ?
C2 Mo1 Mo2 156.60(3) . . ?
C4 Mo1 H1 124.6(7) . . ?
C5 Mo1 H1 88.9(7) . . ?
C1 Mo1 H1 72.5(7) . . ?
C3 Mo1 H1 129.2(7) . . ?
C2 Mo1 H1 94.8(7) . . ?
Mo2 Mo1 H1 105.3(7) . . ?
C4 Mo1 H2 131.8(7) . . ?
C5 Mo1 H2 123.8(7) . . ?
C1 Mo1 H2 88.4(7) . . ?
C3 Mo1 H2 98.2(7) . . ?
C2 Mo1 H2 73.4(7) . . ?
Mo2 Mo1 H2 104.5(7) . . ?
H1 Mo1 H2 64.4(10) . . ?
C4 Mo1 H5 157.8(6) . . ?
C5 Mo1 H5 144.5(6) . . ?
C1 Mo1 H5 138.8(6) . . ?
C3 Mo1 H5 154.7(6) . . ?
C2 Mo1 H5 142.8(6) . . ?
Mo2 Mo1 H5 44.0(6) . . ?
H1 Mo1 H5 66.6(9) . . ?
H2 Mo1 H5 69.5(9) . . ?
C4 Mo1 H6 111.9(7) . . ?
C5 Mo1 H6 147.7(7) . . ?
C1 Mo1 H6 147.2(7) . . ?
C3 Mo1 H6 94.1(7) . . ?
C2 Mo1 H6 111.9(7) . . ?
Mo2 Mo1 H6 46.6(6) . . ?
H1 Mo1 H6 123.4(10) . . ?
H2 Mo1 H6 76.6(9) . . ?
H5 Mo1 H6 62.1(8) . . ?
C4 Mo1 H7 100.8(7) . . ?
C5 Mo1 H7 88.7(7) . . ?
C1 Mo1 H7 113.6(7) . . ?
C3 Mo1 H7 136.1(7) . . ?
C2 Mo1 H7 147.8(7) . . ?
Mo2 Mo1 H7 52.1(7) . . ?
H1 Mo1 H7 75.5(10) . . ?
H2 Mo1 H7 125.6(10) . . ?
H5 Mo1 H7 61.3(9) . . ?
H6 Mo1 H7 98.7(9) . . ?
C21 Mo2 C18 58.08(4) . . ?
C21 Mo2 C22 35.60(4) . . ?
C18 Mo2 C22 35.17(4) . . ?
C21 Mo2 C20 36.06(4) . . ?
C18 Mo2 C20 59.05(4) . . ?
C22 Mo2 C20 60.35(4) . . ?
C21 Mo2 C19 59.11(4) . . ?
C18 Mo2 C19 35.41(4) . . ?
C22 Mo2 C19 59.77(4) . . ?
C20 Mo2 C19 35.73(4) . . ?
C21 Mo2 Mo1 119.70(3) . . ?
C18 Mo2 Mo1 165.88(3) . . ?
C22 Mo2 Mo1 134.09(3) . . ?
C20 Mo2 Mo1 128.82(3) . . ?
C19 Mo2 Mo1 158.01(3) . . ?
C21 Mo2 H3 130.2(6) . . ?
C18 Mo2 H3 86.6(6) . . ?
C22 Mo2 H3 121.8(6) . . ?
C20 Mo2 H3 97.2(6) . . ?
C19 Mo2 H3 71.7(6) . . ?
Mo1 Mo2 H3 102.7(6) . . ?
C21 Mo2 H4 123.0(8) . . ?
C18 Mo2 H4 71.4(8) . . ?
C22 Mo2 H4 87.6(8) . . ?
C20 Mo2 H4 128.3(8) . . ?
C19 Mo2 H4 94.1(8) . . ?
Mo1 Mo2 H4 102.8(8) . . ?
H3 Mo2 H4 64.8(10) . . ?
C21 Mo2 H5 117.4(6) . . ?
C18 Mo2 H5 150.5(6) . . ?
C22 Mo2 H5 152.7(6) . . ?
C20 Mo2 H5 99.3(6) . . ?
C19 Mo2 H5 115.3(6) . . ?
Mo1 Mo2 H5 43.6(6) . . ?
H3 Mo2 H5 75.9(9) . . ?
H4 Mo2 H5 119.6(10) . . ?
C21 Mo2 H6 160.6(6) . . ?
C18 Mo2 H6 134.8(6) . . ?
C22 Mo2 H6 142.7(6) . . ?
C20 Mo2 H6 156.8(6) . . ?
C19 Mo2 H6 140.3(6) . . ?
Mo1 Mo2 H6 43.5(6) . . ?
H3 Mo2 H6 69.1(9) . . ?
H4 Mo2 H6 64.0(10) . . ?
H5 Mo2 H6 59.9(8) . . ?
C21 Mo2 H7 80.1(6) . . ?
C18 Mo2 H7 137.6(6) . . ?
C22 Mo2 H7 105.2(6) . . ?
C20 Mo2 H7 91.9(6) . . ?
C19 Mo2 H7 127.5(6) . . ?
Mo1 Mo2 H7 40.5(6) . . ?
H3 Mo2 H7 130.3(9) . . ?
H4 Mo2 H7 137.6(10) . . ?
H5 Mo2 H7 54.4(8) . . ?
H6 Mo2 H7 84.1(8) . . ?
C21 Mo2 H8 99.7(7) . . ?
C18 Mo2 H8 105.4(7) . . ?
C22 Mo2 H8 83.4(7) . . ?
C20 Mo2 H8 135.7(7) . . ?
C19 Mo2 H8 140.4(7) . . ?
Mo1 Mo2 H8 60.5(7) . . ?
H3 Mo2 H8 124.7(10) . . ?
H4 Mo2 H8 68.6(10) . . ?
H5 Mo2 H8 104.0(9) . . ?
H6 Mo2 H8 64.6(9) . . ?
H7 Mo2 H8 72.8(9) . . ?
C5 C1 C2 111.39(11) . . ?
C5 C1 Mo1 71.41(7) . . ?
C2 C1 Mo1 74.57(7) . . ?
C5 C1 H9 127.3(12) . . ?
C2 C1 H9 121.3(12) . . ?
Mo1 C1 H9 123.3(11) . . ?
C1 C2 C3 106.12(11) . . ?
C1 C2 C6 119.60(11) . . ?
C3 C2 C6 133.34(12) . . ?
C1 C2 Mo1 70.09(7) . . ?
C3 C2 Mo1 70.62(7) . . ?
C6 C2 Mo1 132.00(9) . . ?
C4 C3 C2 106.26(11) . . ?
C4 C3 C10 120.33(11) . . ?
C2 C3 C10 133.12(11) . . ?
C4 C3 Mo1 69.39(7) . . ?
C2 C3 Mo1 73.78(7) . . ?
C10 C3 Mo1 125.84(8) . . ?
C5 C4 C3 111.07(11) . . ?
C5 C4 Mo1 73.11(7) . . ?
C3 C4 Mo1 74.48(7) . . ?
C5 C4 H10 124.7(10) . . ?
C3 C4 H10 124.2(10) . . ?
Mo1 C4 H10 117.6(10) . . ?
C1 C5 C4 105.16(11) . . ?
C1 C5 C14 126.92(11) . . ?
C4 C5 C14 127.21(11) . . ?
C1 C5 Mo1 73.09(7) . . ?
C4 C5 Mo1 70.92(7) . . ?
C14 C5 Mo1 127.86(8) . . ?
C9 C6 C2 115.48(11) . . ?
C9 C6 C8 106.47(12) . . ?
C2 C6 C8 110.42(11) . . ?
C9 C6 C7 109.94(12) . . ?
C2 C6 C7 107.08(11) . . ?
C8 C6 C7 107.19(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 106.46(12) . . ?
C11 C10 C13 109.96(12) . . ?
C12 C10 C13 105.90(12) . . ?
C11 C10 C3 114.17(11) . . ?
C12 C10 C3 109.57(11) . . ?
C13 C10 C3 110.39(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 C16 111.30(11) . . ?
C5 C14 C15 111.57(11) . . ?
C16 C14 C15 108.86(12) . . ?
C5 C14 C17 106.83(11) . . ?
C16 C14 C17 109.54(11) . . ?
C15 C14 C17 108.67(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C18 C19 111.34(11) . . ?
C22 C18 Mo2 72.60(7) . . ?
C19 C18 Mo2 73.93(7) . . ?
C22 C18 H11 124.5(12) . . ?
C19 C18 H11 124.0(12) . . ?
Mo2 C18 H11 123.3(12) . . ?
C18 C19 C20 106.31(11) . . ?
C18 C19 C23 119.09(11) . . ?
C20 C19 C23 133.64(12) . . ?
C18 C19 Mo2 70.66(7) . . ?
C20 C19 Mo2 71.05(7) . . ?
C23 C19 Mo2 131.28(9) . . ?
C21 C20 C19 105.92(11) . . ?
C21 C20 C27 120.06(11) . . ?
C19 C20 C27 133.73(11) . . ?
C21 C20 Mo2 69.90(7) . . ?
C19 C20 Mo2 73.22(7) . . ?
C27 C20 Mo2 125.73(8) . . ?
C22 C21 C20 111.24(11) . . ?
C22 C21 Mo2 73.95(7) . . ?
C20 C21 Mo2 74.04(7) . . ?
C22 C21 H12 122.8(11) . . ?
C20 C21 H12 125.9(11) . . ?
Mo2 C21 H12 121.9(11) . . ?
C18 C22 C21 105.17(11) . . ?
C18 C22 C31 126.68(12) . . ?
C21 C22 C31 127.36(12) . . ?
C18 C22 Mo2 72.23(7) . . ?
C21 C22 Mo2 70.45(7) . . ?
C31 C22 Mo2 129.49(9) . . ?
C26 C23 C25 106.50(12) . . ?
C26 C23 C19 115.70(11) . . ?
C25 C23 C19 110.31(11) . . ?
C26 C23 C24 109.39(12) . . ?
C25 C23 C24 107.56(11) . . ?
C19 C23 C24 107.13(11) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 109.66(12) . . ?
C29 C27 C30 106.41(11) . . ?
C28 C27 C30 106.58(11) . . ?
C29 C27 C20 114.23(11) . . ?
C28 C27 C20 109.96(11) . . ?
C30 C27 C20 109.68(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C31 C33 111.50(11) . . ?
C22 C31 C34 112.23(12) . . ?
C33 C31 C34 108.83(13) . . ?
C22 C31 C32 106.81(11) . . ?
C33 C31 C32 108.76(14) . . ?
C34 C31 C32 108.60(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C35 116.3(2) . 2_567 ?
C36 C35 H35A 108.2 . . ?
C35 C35 H35A 108.2 2_567 . ?
C36 C35 H35B 108.2 . . ?
C35 C35 H35B 108.2 2_567 . ?
H35A C35 H35B 107.4 . . ?
C35 C36 C37 114.33(17) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C4 2.2810(12) . ?
Mo1 C5 2.3094(12) . ?
Mo1 C1 2.3311(12) . ?
Mo1 C3 2.3480(12) . ?
Mo1 C2 2.3900(12) . ?
Mo1 Mo2 2.5591(2) . ?
Mo1 H1 1.567(19) . ?
Mo1 H2 1.59(2) . ?
Mo1 H5 1.766(18) . ?
Mo1 H6 1.763(19) . ?
Mo1 H7 1.66(2) . ?
Mo2 C21 2.2928(13) . ?
Mo2 C18 2.3334(12) . ?
Mo2 C22 2.3382(12) . ?
Mo2 C20 2.3474(12) . ?
Mo2 C19 2.3763(12) . ?
Mo2 H3 1.611(18) . ?
Mo2 H4 1.58(2) . ?
Mo2 H5 1.781(18) . ?
Mo2 H6 1.86(2) . ?
Mo2 H7 2.022(19) . ?
Mo2 H8 1.594(19) . ?
C1 C5 1.4147(17) . ?
C1 C2 1.4342(18) . ?
C1 H9 0.805(16) . ?
C2 C3 1.4489(17) . ?
C2 C6 1.5392(17) . ?
C3 C4 1.4370(18) . ?
C3 C10 1.5457(18) . ?
C4 C5 1.4176(18) . ?
C4 H10 0.913(16) . ?
C5 C14 1.5197(17) . ?
C6 C9 1.5287(19) . ?
C6 C8 1.5394(19) . ?
C6 C7 1.5468(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.535(2) . ?
C10 C12 1.537(2) . ?
C10 C13 1.5404(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.5252(19) . ?
C14 C15 1.5298(18) . ?
C14 C17 1.5380(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C22 1.4115(18) . ?
C18 C19 1.4330(18) . ?
C18 H11 0.842(18) . ?
C19 C20 1.4494(17) . ?
C19 C23 1.5394(17) . ?
C20 C21 1.4372(18) . ?
C20 C27 1.5423(18) . ?
C21 C22 1.4163(18) . ?
C21 H12 0.907(18) . ?
C22 C31 1.5178(18) . ?
C23 C26 1.5250(19) . ?
C23 C25 1.5355(19) . ?
C23 C24 1.5441(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.5327(19) . ?
C27 C28 1.5363(18) . ?
C27 C30 1.5373(19) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.520(2) . ?
C31 C34 1.523(2) . ?
C31 C32 1.526(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.495(3) . ?
C35 C35 1.500(4) 2_567 ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.505(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 Mo1 Mo2 C21 70.44(5) . . . . ?
C5 Mo1 Mo2 C21 31.27(6) . . . . ?
C1 Mo1 Mo2 C21 9.00(13) . . . . ?
C3 Mo1 Mo2 C21 110.90(5) . . . . ?
C2 Mo1 Mo2 C21 140.62(9) . . . . ?
C4 Mo1 Mo2 C18 -6.43(14) . . . . ?
C5 Mo1 Mo2 C18 -45.59(14) . . . . ?
C1 Mo1 Mo2 C18 -67.86(19) . . . . ?
C3 Mo1 Mo2 C18 34.04(14) . . . . ?
C2 Mo1 Mo2 C18 63.76(16) . . . . ?
C4 Mo1 Mo2 C22 29.09(6) . . . . ?
C5 Mo1 Mo2 C22 -10.08(6) . . . . ?
C1 Mo1 Mo2 C22 -32.35(13) . . . . ?
C3 Mo1 Mo2 C22 69.55(6) . . . . ?
C2 Mo1 Mo2 C22 99.28(9) . . . . ?
C4 Mo1 Mo2 C20 113.09(5) . . . . ?
C5 Mo1 Mo2 C20 73.92(6) . . . . ?
C1 Mo1 Mo2 C20 51.65(13) . . . . ?
C3 Mo1 Mo2 C20 153.55(6) . . . . ?
C2 Mo1 Mo2 C20 -176.73(9) . . . . ?
C4 Mo1 Mo2 C19 150.89(9) . . . . ?
C5 Mo1 Mo2 C19 111.72(9) . . . . ?
C1 Mo1 Mo2 C19 89.45(15) . . . . ?
C3 Mo1 Mo2 C19 -168.65(9) . . . . ?
C2 Mo1 Mo2 C19 -138.93(12) . . . . ?
C4 Mo1 C1 C5 -39.34(7) . . . . ?
C3 Mo1 C1 C5 -81.90(8) . . . . ?
C2 Mo1 C1 C5 -119.47(11) . . . . ?
Mo2 Mo1 C1 C5 29.65(17) . . . . ?
C4 Mo1 C1 C2 80.13(8) . . . . ?
C5 Mo1 C1 C2 119.47(11) . . . . ?
C3 Mo1 C1 C2 37.56(7) . . . . ?
Mo2 Mo1 C1 C2 149.12(10) . . . . ?
C5 C1 C2 C3 0.58(14) . . . . ?
Mo1 C1 C2 C3 -61.83(8) . . . . ?
C5 C1 C2 C6 -169.81(11) . . . . ?
Mo1 C1 C2 C6 127.78(11) . . . . ?
C5 C1 C2 Mo1 62.41(9) . . . . ?
C4 Mo1 C2 C1 -77.61(8) . . . . ?
C5 Mo1 C2 C1 -35.68(7) . . . . ?
C3 Mo1 C2 C1 -116.13(11) . . . . ?
Mo2 Mo1 C2 C1 -160.08(7) . . . . ?
C4 Mo1 C2 C3 38.52(7) . . . . ?
C5 Mo1 C2 C3 80.45(8) . . . . ?
C1 Mo1 C2 C3 116.13(11) . . . . ?
Mo2 Mo1 C2 C3 -43.95(12) . . . . ?
C4 Mo1 C2 C6 170.00(13) . . . . ?
C5 Mo1 C2 C6 -148.07(13) . . . . ?
C1 Mo1 C2 C6 -112.39(15) . . . . ?
C3 Mo1 C2 C6 131.48(15) . . . . ?
Mo2 Mo1 C2 C6 87.53(14) . . . . ?
C1 C2 C3 C4 -0.70(13) . . . . ?
C6 C2 C3 C4 167.78(13) . . . . ?
Mo1 C2 C3 C4 -62.18(8) . . . . ?
C1 C2 C3 C10 -174.26(13) . . . . ?
C6 C2 C3 C10 -5.8(2) . . . . ?
Mo1 C2 C3 C10 124.27(14) . . . . ?
C1 C2 C3 Mo1 61.48(8) . . . . ?
C6 C2 C3 Mo1 -130.04(14) . . . . ?
C5 Mo1 C3 C4 36.37(7) . . . . ?
C1 Mo1 C3 C4 77.60(8) . . . . ?
C2 Mo1 C3 C4 114.89(10) . . . . ?
Mo2 Mo1 C3 C4 -84.88(7) . . . . ?
C4 Mo1 C3 C2 -114.89(10) . . . . ?
C5 Mo1 C3 C2 -78.52(8) . . . . ?
C1 Mo1 C3 C2 -37.29(7) . . . . ?
Mo2 Mo1 C3 C2 160.23(6) . . . . ?
C4 Mo1 C3 C10 113.20(13) . . . . ?
C5 Mo1 C3 C10 149.57(12) . . . . ?
C1 Mo1 C3 C10 -169.20(12) . . . . ?
C2 Mo1 C3 C10 -131.91(14) . . . . ?
Mo2 Mo1 C3 C10 28.32(12) . . . . ?
C2 C3 C4 C5 0.62(14) . . . . ?
C10 C3 C4 C5 175.17(11) . . . . ?
Mo1 C3 C4 C5 -64.52(9) . . . . ?
C2 C3 C4 Mo1 65.13(8) . . . . ?
C10 C3 C4 Mo1 -120.32(11) . . . . ?
C1 Mo1 C4 C5 38.80(7) . . . . ?
C3 Mo1 C4 C5 118.32(10) . . . . ?
C2 Mo1 C4 C5 80.38(8) . . . . ?
Mo2 Mo1 C4 C5 -125.41(6) . . . . ?
C5 Mo1 C4 C3 -118.32(10) . . . . ?
C1 Mo1 C4 C3 -79.51(8) . . . . ?
C2 Mo1 C4 C3 -37.94(7) . . . . ?
Mo2 Mo1 C4 C3 116.27(6) . . . . ?
C2 C1 C5 C4 -0.20(14) . . . . ?
Mo1 C1 C5 C4 64.13(8) . . . . ?
C2 C1 C5 C14 170.64(11) . . . . ?
Mo1 C1 C5 C14 -125.02(12) . . . . ?
C2 C1 C5 Mo1 -64.33(9) . . . . ?
C3 C4 C5 C1 -0.26(14) . . . . ?
Mo1 C4 C5 C1 -65.63(8) . . . . ?
C3 C4 C5 C14 -171.07(11) . . . . ?
Mo1 C4 C5 C14 123.56(12) . . . . ?
C3 C4 C5 Mo1 65.37(9) . . . . ?
C4 Mo1 C5 C1 113.23(11) . . . . ?
C3 Mo1 C5 C1 76.69(8) . . . . ?
C2 Mo1 C5 C1 35.53(7) . . . . ?
Mo2 Mo1 C5 C1 -170.09(6) . . . . ?
C1 Mo1 C5 C4 -113.23(11) . . . . ?
C3 Mo1 C5 C4 -36.53(7) . . . . ?
C2 Mo1 C5 C4 -77.70(8) . . . . ?
Mo2 Mo1 C5 C4 76.68(8) . . . . ?
C4 Mo1 C5 C14 -122.79(14) . . . . ?
C1 Mo1 C5 C14 123.99(14) . . . . ?
C3 Mo1 C5 C14 -159.32(12) . . . . ?
C2 Mo1 C5 C14 159.51(12) . . . . ?
Mo2 Mo1 C5 C14 -46.11(12) . . . . ?
C1 C2 C6 C9 -149.67(12) . . . . ?
C3 C2 C6 C9 43.1(2) . . . . ?
Mo1 C2 C6 C9 -60.57(17) . . . . ?
C1 C2 C6 C8 -28.84(16) . . . . ?
C3 C2 C6 C8 163.90(13) . . . . ?
Mo1 C2 C6 C8 60.27(15) . . . . ?
C1 C2 C6 C7 87.54(14) . . . . ?
C3 C2 C6 C7 -79.72(17) . . . . ?
Mo1 C2 C6 C7 176.64(10) . . . . ?
C4 C3 C10 C11 118.62(13) . . . . ?
C2 C3 C10 C11 -68.56(18) . . . . ?
Mo1 C3 C10 C11 33.23(16) . . . . ?
C4 C3 C10 C12 -0.66(17) . . . . ?
C2 C3 C10 C12 172.17(13) . . . . ?
Mo1 C3 C10 C12 -86.04(13) . . . . ?
C4 C3 C10 C13 -116.91(13) . . . . ?
C2 C3 C10 C13 55.91(19) . . . . ?
Mo1 C3 C10 C13 157.70(10) . . . . ?
C1 C5 C14 C16 34.54(17) . . . . ?
C4 C5 C14 C16 -156.58(13) . . . . ?
Mo1 C5 C14 C16 -62.54(14) . . . . ?
C1 C5 C14 C15 156.37(12) . . . . ?
C4 C5 C14 C15 -34.75(18) . . . . ?
Mo1 C5 C14 C15 59.28(15) . . . . ?
C1 C5 C14 C17 -85.00(15) . . . . ?
C4 C5 C14 C17 83.88(15) . . . . ?
Mo1 C5 C14 C17 177.92(9) . . . . ?
C21 Mo2 C18 C22 -38.82(7) . . . . ?
C20 Mo2 C18 C22 -81.35(8) . . . . ?
C19 Mo2 C18 C22 -119.16(11) . . . . ?
Mo1 Mo2 C18 C22 46.41(18) . . . . ?
C21 Mo2 C18 C19 80.34(8) . . . . ?
C22 Mo2 C18 C19 119.16(11) . . . . ?
C20 Mo2 C18 C19 37.81(7) . . . . ?
Mo1 Mo2 C18 C19 165.57(11) . . . . ?
C22 C18 C19 C20 0.94(14) . . . . ?
Mo2 C18 C19 C20 -62.53(8) . . . . ?
C22 C18 C19 C23 -169.31(11) . . . . ?
Mo2 C18 C19 C23 127.22(11) . . . . ?
C22 C18 C19 Mo2 63.46(9) . . . . ?
C21 Mo2 C19 C18 -77.19(8) . . . . ?
C22 Mo2 C19 C18 -35.61(7) . . . . ?
C20 Mo2 C19 C18 -115.80(10) . . . . ?
Mo1 Mo2 C19 C18 -170.66(7) . . . . ?
C21 Mo2 C19 C20 38.61(7) . . . . ?
C18 Mo2 C19 C20 115.80(10) . . . . ?
C22 Mo2 C19 C20 80.19(8) . . . . ?
Mo1 Mo2 C19 C20 -54.86(12) . . . . ?
C21 Mo2 C19 C23 170.64(13) . . . . ?
C18 Mo2 C19 C23 -112.17(14) . . . . ?
C22 Mo2 C19 C23 -147.78(13) . . . . ?
C20 Mo2 C19 C23 132.03(15) . . . . ?
Mo1 Mo2 C19 C23 77.17(15) . . . . ?
C18 C19 C20 C21 -0.39(13) . . . . ?
C23 C19 C20 C21 167.81(13) . . . . ?
Mo2 C19 C20 C21 -62.66(8) . . . . ?
C18 C19 C20 C27 -173.98(13) . . . . ?
C23 C19 C20 C27 -5.8(2) . . . . ?
Mo2 C19 C20 C27 123.76(14) . . . . ?
C18 C19 C20 Mo2 62.27(8) . . . . ?
C23 C19 C20 Mo2 -129.53(14) . . . . ?
C18 Mo2 C20 C21 77.08(8) . . . . ?
C22 Mo2 C20 C21 36.13(7) . . . . ?
C19 Mo2 C20 C21 114.55(10) . . . . ?
Mo1 Mo2 C20 C21 -88.59(7) . . . . ?
C21 Mo2 C20 C19 -114.55(10) . . . . ?
C18 Mo2 C20 C19 -37.47(7) . . . . ?
C22 Mo2 C20 C19 -78.42(8) . . . . ?
Mo1 Mo2 C20 C19 156.86(6) . . . . ?
C21 Mo2 C20 C27 113.20(13) . . . . ?
C18 Mo2 C20 C27 -169.73(12) . . . . ?
C22 Mo2 C20 C27 149.33(12) . . . . ?
C19 Mo2 C20 C27 -132.26(14) . . . . ?
Mo1 Mo2 C20 C27 24.61(12) . . . . ?
C19 C20 C21 C22 -0.27(14) . . . . ?
C27 C20 C21 C22 174.37(11) . . . . ?
Mo2 C20 C21 C22 -65.18(9) . . . . ?
C19 C20 C21 Mo2 64.91(8) . . . . ?
C27 C20 C21 Mo2 -120.44(11) . . . . ?
C18 Mo2 C21 C22 38.34(7) . . . . ?
C20 Mo2 C21 C22 118.32(10) . . . . ?
C19 Mo2 C21 C22 80.08(8) . . . . ?
Mo1 Mo2 C21 C22 -125.40(6) . . . . ?
C18 Mo2 C21 C20 -79.98(8) . . . . ?
C22 Mo2 C21 C20 -118.32(10) . . . . ?
C19 Mo2 C21 C20 -38.24(7) . . . . ?
Mo1 Mo2 C21 C20 116.27(6) . . . . ?
C19 C18 C22 C21 -1.09(14) . . . . ?
Mo2 C18 C22 C21 63.20(8) . . . . ?
C19 C18 C22 C31 169.28(12) . . . . ?
Mo2 C18 C22 C31 -126.44(13) . . . . ?
C19 C18 C22 Mo2 -64.28(9) . . . . ?
C20 C21 C22 C18 0.83(14) . . . . ?
Mo2 C21 C22 C18 -64.41(8) . . . . ?
C20 C21 C22 C31 -169.45(12) . . . . ?
Mo2 C21 C22 C31 125.30(12) . . . . ?
C20 C21 C22 Mo2 65.24(9) . . . . ?
C21 Mo2 C22 C18 113.92(11) . . . . ?
C20 Mo2 C22 C18 77.32(8) . . . . ?
C19 Mo2 C22 C18 35.85(7) . . . . ?
Mo1 Mo2 C22 C18 -165.76(6) . . . . ?
C18 Mo2 C22 C21 -113.92(11) . . . . ?
C20 Mo2 C22 C21 -36.60(7) . . . . ?
C19 Mo2 C22 C21 -78.07(8) . . . . ?
Mo1 Mo2 C22 C21 80.32(8) . . . . ?
C21 Mo2 C22 C31 -122.80(15) . . . . ?
C18 Mo2 C22 C31 123.28(15) . . . . ?
C20 Mo2 C22 C31 -159.41(13) . . . . ?
C19 Mo2 C22 C31 159.13(13) . . . . ?
Mo1 Mo2 C22 C31 -42.48(13) . . . . ?
C18 C19 C23 C26 -151.60(12) . . . . ?
C20 C19 C23 C26 41.4(2) . . . . ?
Mo2 C19 C23 C26 -62.52(16) . . . . ?
C18 C19 C23 C25 -30.66(16) . . . . ?
C20 C19 C23 C25 162.32(13) . . . . ?
Mo2 C19 C23 C25 58.43(15) . . . . ?
C18 C19 C23 C24 86.13(14) . . . . ?
C20 C19 C23 C24 -80.89(17) . . . . ?
Mo2 C19 C23 C24 175.22(10) . . . . ?
C21 C20 C27 C29 120.44(13) . . . . ?
C19 C20 C27 C29 -66.69(18) . . . . ?
Mo2 C20 C27 C29 34.61(16) . . . . ?
C21 C20 C27 C28 -115.79(13) . . . . ?
C19 C20 C27 C28 57.08(18) . . . . ?
Mo2 C20 C27 C28 158.39(9) . . . . ?
C21 C20 C27 C30 1.10(16) . . . . ?
C19 C20 C27 C30 173.97(13) . . . . ?
Mo2 C20 C27 C30 -84.72(13) . . . . ?
C18 C22 C31 C33 168.81(14) . . . . ?
C21 C22 C31 C33 -22.91(19) . . . . ?
Mo2 C22 C31 C33 71.89(16) . . . . ?
C18 C22 C31 C34 46.41(18) . . . . ?
C21 C22 C31 C34 -145.31(14) . . . . ?
Mo2 C22 C31 C34 -50.51(17) . . . . ?
C18 C22 C31 C32 -72.50(17) . . . . ?
C21 C22 C31 C32 95.78(17) . . . . ?
Mo2 C22 C31 C32 -169.42(12) . . . . ?
C35 C35 C36 C37 179.7(2) 2_567 . . . ?
